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NCID-ZINC01577878

 MMsINC code: MMs02236057
Type: Neutral
Formula: C16H30O2
SMILES:   OC1C(CC)(CO)C(CCC)C(C=C1CC)CC
InChI:   InChI=1/C16H30O2/c1-5-9-14-12(6-2)10-13(7-3)15(18)16(14,8-4)11-17/h10,12,14-15,17-18H,5-9,11H2,1-4H3/t12-,14+,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -4.13885  SlogP: 3.5285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194953  Sterimol/B1: 3.90897  Sterimol/B2: 4.12544  Sterimol/B3: 5.29532
  Sterimol/B4: 6.60204  Sterimol/L: 13.5756 
 
 Surface and Volume Properties
  Accessible surface: 497.094  Positive charged surface: 375.702  Negative charged surface: 121.392  Volume: 285.625
  Hydrophobic surface: 345.101  Hydrophilic surface: 151.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.